BMRBj - BMREntryMaster

	Total	¹H	¹³C	¹⁵N
All	86.8 % (485 of 559)	92.4 % (267 of 289)	78.1 % (171 of 219)	92.2 % (47 of 51)
Backbone	81.2 % (237 of 292)	94.9 % (93 of 98)	68.5 % (100 of 146)	91.7 % (44 of 48)
Sidechain	93.7 % (295 of 315)	91.1 % (174 of 191)	97.5 % (118 of 121)	100.0 % (3 of 3)
Aromatic	88.2 % (30 of 34)	88.2 % (15 of 17)	88.2 % (15 of 17)
Methyl	100.0 % (52 of 52)	100.0 % (26 of 26)	100.0 % (26 of 26)

1. entity 1

SMDETVKLNH TCVICDQEKN RGIHLYTKFI CLDCERKVIS TSTSDPDYA

Show sample condition

Sample #1

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 1 mM [U-100% 13C; U-100% 15N] CsfB, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	CsfB-labelled	[U-100% 13C; U-100% 15N]		1 mM

Sample #2

Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 0.5 uM [U-100% 13C; U-100% 15N] CsfB, 0.5 uM CsfB, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
2	CsfB-labelled	[U-100% 13C; U-100% 15N]		0.5 mM
3	CsfB	natural abundance		0.5 mM

LACS Plot; CA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291

Referencing offset: -0.36 ppm, Outliers: 1 Detail

LACS Plot; CB

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291

Referencing offset: -0.36 ppm, Outliers: 1 Detail

LACS Plot; HA

Atom type	Mol. common name	Atom group	Ref. method	Ref. type	Shift ratio
¹³C	DSS	methyl protons	internal	indirect	0.2514495
¹H	DSS	methyl protons	internal	direct	1.0
¹⁵N	DSS	methyl protons	internal	indirect	0.1013291

Referencing offset: -0.15 ppm, Outliers: 1 Detail

Protein Blocks Logo

Calculated from 20 models in PDB: 5N7Y, Strand ID: A, C Detail

Release date

2018-02-21

Citation

Structural and Functional Insights into Bacillus subtilis Sigma Factor Inhibitor, CsfB
Martinez-Lumbreras, S., Alfano, C., Evans, N.J., Collins, K.M., Flanagan, K.A., Atkinson, R.A., Krysztofinska, E.M., Vydyanath, A., Jackter, J., Fixon-Owoo, S., Camp, A.H., Isaacson, R.L.
Structure (2018), 26, 640-648, PubMed 29526435 , DOI 10.1016/j.str.2018.02.007 , Abstract

Related entities 1. Anti-sigma-G factor Gin, entity 1, : 1 : 1 : 3 entities Detail

Experiments performed 11 experiments Detail

1 2D 1H-15N HSQC

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 1 mM [U-100% 13C; U-100% 15N] CsfB, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	CsfB-labelled	[U-100% 13C; U-100% 15N]		1 mM

2 2D 1H-13C HSQC

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 1 mM [U-100% 13C; U-100% 15N] CsfB, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	CsfB-labelled	[U-100% 13C; U-100% 15N]		1 mM

3 3D CBCA(CO)NH

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 1 mM [U-100% 13C; U-100% 15N] CsfB, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	CsfB-labelled	[U-100% 13C; U-100% 15N]		1 mM

4 3D HNCACB

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 1 mM [U-100% 13C; U-100% 15N] CsfB, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	CsfB-labelled	[U-100% 13C; U-100% 15N]		1 mM

5 3D HBHA(CO)NH

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 1 mM [U-100% 13C; U-100% 15N] CsfB, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	CsfB-labelled	[U-100% 13C; U-100% 15N]		1 mM

6 3D HNCO

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 1 mM [U-100% 13C; U-100% 15N] CsfB, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	CsfB-labelled	[U-100% 13C; U-100% 15N]		1 mM

7 3D HCCH-TOCSY

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 1 mM [U-100% 13C; U-100% 15N] CsfB, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	CsfB-labelled	[U-100% 13C; U-100% 15N]		1 mM

8 3D 1H-15N NOESY

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 1 mM [U-100% 13C; U-100% 15N] CsfB, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	CsfB-labelled	[U-100% 13C; U-100% 15N]		1 mM

9 3D 1H-13C NOESY aliphatic

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 1 mM [U-100% 13C; U-100% 15N] CsfB, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	CsfB-labelled	[U-100% 13C; U-100% 15N]		1 mM

10 3D filtered/edited 1H-13C NOESY aliphatic

Instrument

Bruker Avance - 950 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 0.5 uM [U-100% 13C; U-100% 15N] CsfB, 0.5 uM CsfB, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
2	CsfB-labelled	[U-100% 13C; U-100% 15N]		0.5 mM
3	CsfB	natural abundance		0.5 mM

11 3D 1H-13C NOESY aromatic

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 90% H2O/10% D2O, Pressure 1 atm, Temperature 298 K, pH 7.5, Details 1 mM [U-100% 13C; U-100% 15N] CsfB, 90% H2O/10% D2O

#	Name	Isotope labeling	Type	Concentration
1	CsfB-labelled	[U-100% 13C; U-100% 15N]		1 mM

NMR combined restraints 4 contents Detail

Properties

Input source #1: NMR data (NEF) - Assigned chemical shifts, Distance restraints, Dihedral angle restraints	combined_34102_5n7y.nef
Input source #2: Coordindates	5n7y.cif
Diamagnetism of the molecular assembly	True (excluding Oxygen atoms)
Whether the assembly has a disulfide bond	None
Whether the assembly has a other bond	True (see coodinates for details)
Whether the assembly contains a cyclic polymer	None
Overall data processing status	Warning

Disulfide bonds

None

Other bonds (neither disulfide, covalent nor hydrogen bonds, e.g. Zinc–sulphur bond)

Ptnr_site_1	Ptnr_site_2	Redox_state_prediction_1	Redox_state_prediction_2	Distance (Å)
1:12:CYS:SG	3:1:ZN:ZN	unknown	unknown	n/a
1:15:CYS:SG	3:1:ZN:ZN	unknown	unknown	n/a
1:31:CYS:SG	3:1:ZN:ZN	unknown	unknown	n/a
1:34:CYS:SG	3:1:ZN:ZN	unknown	unknown	n/a
2:12:CYS:SG	3:2:ZN:ZN	unknown	unknown	n/a
2:15:CYS:SG	3:2:ZN:ZN	unknown	unknown	n/a
2:31:CYS:SG	3:2:ZN:ZN	unknown	unknown	n/a
2:34:CYS:SG	3:2:ZN:ZN	unknown	unknown	n/a

Non-standard residues

Chain_ID	Seq_ID	Comp_ID	Chem_comp_name	Experimental evidences
B	1	ZN	ZINC ION	None
B	2	ZN	ZINC ION	None

Sequence alignments

Entity_assembly_ID (NMR): A vs Auth_asym_ID (model): A

0--------10--------20--------30--------40--------
SMDETVKLNHTCVICDQEKNRGIHLYTKFICLDCERKVISTSTSDPDYA
|||||||||||||||||||||||||||||||||||||||||||||||||
SMDETVKLNHTCVICDQEKNRGIHLYTKFICLDCERKVISTSTSDPDYA
--------10--------20--------30--------40---------

Entity_assembly_ID (NMR): C vs Auth_asym_ID (model): C

Chain assignments

Entity_assembly_ID (NMR)	Auth_asym_ID (model)	Length	Unmapped	Conflict	Sequence coverage (%)
A	A	49	0	0	100.0
C	C	49	0	0	100.0

Content subtype: combined_34102_5n7y.nef

#	Content subtype	Saveframe	Status	# of rows (sets)	Experiment type	Sequence coverage (%)
1	Covalent bonds	assembly	OK	8		No information
1	Assigned chemical shifts	assigned_chemical_shifts_1	Warning	480		98.0 (chain: A, length: 49)
1	Distance restraints	CNS/XPLOR_distance_constraints_3	Warning	2984 (1)	noe	98.0 (chain: A, length: 49), 98.0 (chain: C, length: 49)
1	Dihedral angle restraints	CNS/XPLOR_dihedral_2	OK	64 (64)	.	75.5 (chain: A, length: 49)

Assigned chemical shifts

Saveframe: assigned_chemical_shifts_1
- Status: Warning
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 49, Sequence coverage: 98.0%
- Total number of assignments
  - ¹H chemical shifts: 267
  - ¹³C chemical shifts: 166
  - ¹⁵N chemical shifts: 47
- Completeness of assignments
  - Entity_assemble_ID: A
- Redox state of CYS
- Peptide bond of PRO
- Tautomeric state of HIS
- Rotameric state of ILE , LEU, and VAL
- Histogram of normalized assigned chemical shifts
- Random coil index and derived parameters (S² and NMR RMSD)
  - Chain_ID: A

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	289	267	92.4
¹³C chemical shifts	219	166	75.8
¹⁵N chemical shifts	53	47	88.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	98	93	94.9
¹³C chemical shifts	98	48	49.0
¹⁵N chemical shifts	48	44	91.7

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	191	174	91.1
¹³C chemical shifts	121	118	97.5
¹⁵N chemical shifts	5	3	60.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	27	27	100.0
¹³C chemical shifts	27	27	100.0

Atom group	# of target shifts	# of assigned shifts	Completeness (%)
¹H chemical shifts	17	15	88.2
¹³C chemical shifts	17	15	88.2

Covalent bonds

Saveframe: assembly
- Status: OK

Distance restraints

Saveframe: CNS/XPLOR_distance_constraints_3
- Status: Warning
- Experiment type: noe
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 49, Sequence coverage: 98.0%
  - Entity_assembly_ID: C, Chain length: 49, Sequence coverage: 98.0%
- Total number of restraints: 2984
- Weight of restraints: 1.0 (2984)
- Potential type of restraints: square-well-parabolic (2984)
- Range of distance target values: 1.79, 4.99 (Å)
- Histogram of distance target values
- Histogram of discrepancy in distance target values
- Distance restraints per residue
  - Chain_ID: A
  - Chain_ID: B
    None
  - Chain_ID: C
- Distance restraints on contact map

Dihedral angle restraints

Saveframe: CNS/XPLOR_dihedral_2
- Status: OK
- Experiment type: .
- Sequence coverage of experimental data
  - Entity_assembly_ID: A, Chain length: 49, Sequence coverage: 75.5%
- Total number of restraints: 64
- Total number of restraints per polymer type: 64
- Weight of restraints: 1.0 (64)
- Potential type of restraints: square-well-parabolic (64)
- Plot of Phi-Psi angle restraints
- Dihedral angle restraints per residue
  - Chain_ID: A

Keywords CsfB, Sigma G inhibitor, Zinc-finger, dimer, transcription

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Found 1 Document (0.693 seconds)

BMRB: 34102

Sample #1

Sample #2

Chemical shift reference

Chemical shift reference

Chemical shift reference

Related entities 1. Anti-sigma-G factor Gin, entity 1, : 1 : 1 : 3 entities Detail

Experiments performed 11 experiments Detail

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NMR combined restraints 4 contents Detail